3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide

C16H19N3O4S — CID 7760751

IUPAC3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
SMILESC[C@H](CCc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-12(7-8-13-5-3-2-4-6-13)18-15-10-9-14(24(17,22)23)11-16(15)19(20)21/h2-6,9-12,18H,7-8H2,1H3,(H2,17,22,23)/t12-/m1/s1
InChIKeyBLRIZZPSITXTCQ-GFCCVEGCSA-N
MW349.41 g/mol
LogP2.68
Rot. Bonds7

About 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide

3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide (PubChem CID 7760751) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
PubChem CID7760751
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
SMILESC[C@H](CCc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-12(7-8-13-5-3-2-4-6-13)18-15-10-9-14(24(17,22)23)11-16(15)19(20)21/h2-6,9-12,18H,7-8H2,1H3,(H2,17,22,23)/t12-/m1/s1
InChIKeyBLRIZZPSITXTCQ-GFCCVEGCSA-N
XLogP2.68
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
CID 43719674
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide
CID 47520078
3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
CID 31700846
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
CID 40938968
3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
CID 9025944
4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 91298039
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 115658965
1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3404189
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide (CID 7760751) is 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide is C[C@H](CCc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide?
The InChIKey is BLRIZZPSITXTCQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12(7-8-13-5-3-2-4-6-13)18-15-10-9-14(24(17,22)23)11-16(15)19(20)21/h2-6,9-12,18H,7-8H2,1H3,(H2,17,22,23)/t12-/m1/s1.
What are the key properties of 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide?
3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 7760751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).